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NCID-ZINC01592602

 MMsINC code: MMs02247075
Type: Neutral
Formula: C14H9NO3
SMILES:   O=C1c2cc(ccc2-c2c1cc(N)cc2)C(O)=O
InChI:   InChI=1/C14H9NO3/c15-8-2-4-10-9-3-1-7(14(17)18)5-11(9)13(16)12(10)6-8/h1-6H,15H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=69.1495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.23 g/mol  logS: -3.92885  SlogP: 2.1784  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.29105e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09874  Sterimol/B3: 2.82638
  Sterimol/B4: 5.90942  Sterimol/L: 14.8398 
 
 Surface and Volume Properties
  Accessible surface: 426.698  Positive charged surface: 229.78  Negative charged surface: 184.995  Volume: 215.375
  Hydrophobic surface: 226.342  Hydrophilic surface: 200.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02247076
NCID-ZINC01592602